DISCRETE-VARIATIONAL X-ALPHA CALCULATIONS OF C60FX WITH X=0, 36, AND 48

Authors
KAWASAKI S OKINO F TOUHARA H SONODA T
Citation
S. Kawasaki et al., DISCRETE-VARIATIONAL X-ALPHA CALCULATIONS OF C60FX WITH X=0, 36, AND 48, Physical review. B, Condensed matter, 53(24), 1996, pp. 16652-16655
Citations number
19
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
53
Issue
24
Year of publication
1996
Pages
16652 - 16655
Database
ISI
SICI code
0163-1829(1996)53:24<16652:DXCOCW>2.0.ZU;2-I
Abstract
Changes in the electronic densities of states (DOS's) of fluorinated f ullerenes C60Fx as a function of fluorine content have been investigat ed by discrete-variational Hartree-Fock-Slater (X alpha) molecular-orb ital calculations. The calculated DOS's are in satisfactory agreement with observed electronic spectra. It was also found that the band gap of C60Fx increases with increasing fluorine content.